3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid

C11H12N2O5 — CID 106702567

IUPAC3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid
SMILESNc1c([N+](=O)[O-])cccc1C1(C(=O)O)CCOC1
InChIInChI=1S/C11H12N2O5/c12-9-7(2-1-3-8(9)13(16)17)11(10(14)15)4-5-18-6-11/h1-3H,4-6,12H2,(H,14,15)
InChIKeyGDGMNHKUOOXPHH-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.92
Rot. Bonds3

About 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid

3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid (PubChem CID 106702567) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid
PubChem CID106702567
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid
SMILESNc1c([N+](=O)[O-])cccc1C1(C(=O)O)CCOC1
InChIInChI=1S/C11H12N2O5/c12-9-7(2-1-3-8(9)13(16)17)11(10(14)15)4-5-18-6-11/h1-3H,4-6,12H2,(H,14,15)
InChIKeyGDGMNHKUOOXPHH-UHFFFAOYSA-N
XLogP0.92
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-5-nitrophenyl)oxane-4-carboxylic acid
CID 106702274
3-(2-amino-5-chlorophenyl)oxolane-3-carboxylic acid
CID 106702568
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
3-[(2-chloro-6-nitrobenzoyl)amino]oxolane-3-carboxylic acid
CID 64890571
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
3-(4-hydroxyphenyl)oxolane-3-carboxylic acid
CID 83820385
2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
CID 103265144
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
[3-[2-(2-nitrophenyl)ethyl]oxolan-3-yl]methanamine
CID 65393225
4-(2-methylphenyl)oxane-4-carboxylic acid
CID 18524018

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid (CID 106702567) is 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid is Nc1c([N+](=O)[O-])cccc1C1(C(=O)O)CCOC1.
What is the InChIKey of 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid?
The InChIKey is GDGMNHKUOOXPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c12-9-7(2-1-3-8(9)13(16)17)11(10(14)15)4-5-18-6-11/h1-3H,4-6,12H2,(H,14,15).
What are the key properties of 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid?
3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-nitrophenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 106702567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).